(3S,4R)-4-Ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
| Common Name: |
(3S,4R)-4-Ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene |
| IUPAC Name: |
(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene |
| Molecular Formula: |
C8H18OS |
| SMILES: |
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C |
| Inchi: |
1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15-/m0/s1 |
| Inchi Key: |
MXDMETWAEGIFOE-GJZGRUSLSA-N |
| Cas No: |
20307-84-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
162.29 |
| Mass (g/mol) |
204.188 |
| Molar Refractivity |
49.58 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
48.03 |
| Hetero Atoms |
0 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
107.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.028 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.747 |
| iLOGP |
2.71 |
| XLOGP3 |
2.58 |
| WLOGP |
2.51 |
| MLOGP |
2.22 |
| ESOL Log S |
-2.08 |
| ESOL Solubility (mg/ml) |
1.36 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.24 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.57 |
| Silicos-IT Solubility (mg/ml) |
0.44 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.905 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.406 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
